4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H41NO6Si2 — CID 160718802

IUPAC4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCOc1cccc(C2=CCN(C(=O)O)CC2)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H41NO6Si2/c1-32(2,3)16-14-28-18-30-22-9-7-8-21(20-10-12-25(13-11-20)24(26)27)23(22)31-19-29-15-17-33(4,5)6/h7-10H,11-19H2,1-6H3,(H,26,27)
InChIKeyRSVBCKKJCUHVBF-UHFFFAOYSA-N
MW495.77 g/mol
LogP5.84
Rot. Bonds13

About 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 160718802) has the molecular formula C24H41NO6Si2 and a molecular weight of 495.77 g/mol. Its IUPAC name is 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID160718802
Molecular FormulaC24H41NO6Si2
Molecular Weight495.77 g/mol
Exact Mass495.25
IUPAC Name4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCOc1cccc(C2=CCN(C(=O)O)CC2)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H41NO6Si2/c1-32(2,3)16-14-28-18-30-22-9-7-8-21(20-10-12-25(13-11-20)24(26)27)23(22)31-19-29-15-17-33(4,5)6/h7-10H,11-19H2,1-6H3,(H,26,27)
InChIKeyRSVBCKKJCUHVBF-UHFFFAOYSA-N
XLogP5.84
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[[2-[2-(2-trimethylsilylethoxymethoxy)phenyl]phenoxy]methoxy]ethyl]silane
CID 101047585
4-(4-ethoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175762548
4-(2-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69141777
4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91313850
4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602840
4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155270648
4-[2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91312513
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
N-(2-phenoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634017
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
(3-aminopyrazin-2-yl)-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 95048310

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 160718802) is 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is C[Si](C)(C)CCOCOc1cccc(C2=CCN(C(=O)O)CC2)c1OCOCC[Si](C)(C)C.
What is the InChIKey of 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is RSVBCKKJCUHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO6Si2/c1-32(2,3)16-14-28-18-30-22-9-7-8-21(20-10-12-25(13-11-20)24(26)27)23(22)31-19-29-15-17-33(4,5)6/h7-10H,11-19H2,1-6H3,(H,26,27).
What are the key properties of 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 495.77 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(2-trimethylsilylethoxymethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 160718802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).